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PUBCHEM-ZINC05599011

 MMsINC code: MMs03318989
Type: Neutral
Formula: C9H15F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC)NC(CC)C
InChI:   InChI=1/C9H15F2N5S/c1-4-5(2)13-8-14-7(12-3)15-9(16-8)17-6(10)11/h5-6H,4H2,1-3H3,(H2,12,13,14,15,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-68.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.316 g/mol  logS: -3.8098  SlogP: 2.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10147  Sterimol/B1: 2.21402  Sterimol/B2: 3.47218  Sterimol/B3: 5.36625
  Sterimol/B4: 5.77316  Sterimol/L: 12.6156 
 
 Surface and Volume Properties
  Accessible surface: 472.271  Positive charged surface: 317.558  Negative charged surface: 154.713  Volume: 230.5
  Hydrophobic surface: 239.92  Hydrophilic surface: 232.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.